3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide

C27H26BrN3O2S2 — CID 17339674

About 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide

3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 17339674) has the molecular formula C27H26BrN3O2S2 and a molecular weight of 568.56 g/mol. Its IUPAC name is 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
• PubChem CID: 17339674
• Molecular Formula: C27H26BrN3O2S2
• Molecular Weight: 568.56 g/mol
• Exact Mass: 567.06
• IUPAC Name: 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(OCCC(C)C)c(Br)c4)cc3)sc2c1
• InChI: InChI=1S/C27H26BrN3O2S2/c1-16(2)12-13-33-23-11-7-19(15-21(23)28)25(32)31-27(34)29-20-8-5-18(6-9-20)26-30-22-10-4-17(3)14-24(22)35-26/h4-11,14-16H,12-13H2,1-3H3,(H2,29,31,32,34)
• InChIKey: XLPSMEDBUHLDCC-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?

The IUPAC name of 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 17339674) is 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.

What is the SMILES notation for 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?

The canonical SMILES for 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(OCCC(C)C)c(Br)c4)cc3)sc2c1.

What is the InChIKey of 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?

The InChIKey is XLPSMEDBUHLDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O2S2/c1-16(2)12-13-33-23-11-7-19(15-21(23)28)25(32)31-27(34)29-20-8-5-18(6-9-20)26-30-22-10-4-17(3)14-24(22)35-26/h4-11,14-16H,12-13H2,1-3H3,(H2,29,31,32,34).

What are the key properties of 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?

3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 568.56 g/mol, XLogP of 7.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17339674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).